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CHEMDIV-ZINC06842650

 MMsINC code: MMs01046604
Type: Neutral
Formula: C18H19ClN2O4
SMILES:   Clc1cc(NC(=O)N2CC(Oc3c2cccc3)C)c(OC)cc1OC
InChI:   InChI=1/C18H19ClN2O4/c1-11-10-21(14-6-4-5-7-15(14)25-11)18(22)20-13-8-12(19)16(23-2)9-17(13)24-3/h4-9,11H,10H2,1-3H3,(H,20,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.813 g/mol  logS: -4.50754  SlogP: 4.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313387  Sterimol/B1: 2.03236  Sterimol/B2: 2.64178  Sterimol/B3: 3.84233
  Sterimol/B4: 9.01513  Sterimol/L: 16.8677 
 
 Surface and Volume Properties
  Accessible surface: 602.372  Positive charged surface: 403.832  Negative charged surface: 198.539  Volume: 326.875
  Hydrophobic surface: 542.246  Hydrophilic surface: 60.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.